3-((Dibutylamino)methyl)-4,5,6-trihydroxy-1(3H)-isobenzofuranone
Basic information
- CAS
520-47-8- Standard SMILES
CCCCN(CCCC)CC1OC(=O)c2cc(O)c(O)c(O)c21- InChIKey
UHXNHWOEFZXDCC-UHFFFAOYSA-N- Molecular formula
- C17H25NO5
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.1732729
Names & identifiers
- Preferred name
- 3-((Dibutylamino)methyl)-4,5,6-trihydroxy-1(3H)-isobenzofuranone
- IUPAC
- 3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-2-benzofuran-1-one
- English name
- Anthallan
- Molecular formula
- C17H25NO5
- Molecular weight
- 323.38
Names & synonyms
520-47-8RefChem:10663303-((Dibutylamino)methyl)-4,5,6-trihydroxy-1(3H)-isobenzofuranoneAnthallanAnthallan free base3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-2-benzofuran-1-one70K7ST68DAPhthalide, 3-((dibutylamino)methyl)-4,5,6-trihydroxy-1(3H)-Isobenzofuranone, 3-((dibutylamino)methyl)-4,5,6-trihydroxy-BRN 0298959UNII-70K7ST68DA3-((Dibutylamino)methyl)-4,5,6-trihydroxyphthalide
Show more names
3-[(Dibutylamino)methyl]-4,5,6-trihydroxyphthalide3-Dibutylaminomethyl-4,5,6-trihydroxyisobenzofuran-1(3H)-one3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-isobenzofuran-1-one1(3H)-Isobenzofuranone, 3-[(dibutylamino)methyl]-4,5,6-trihydroxy-
4-18-00-08146 (Beilstein Handbook Reference)SCHEMBL9770590DTXSID009663343-DIBUTYLAMINOMETHYL-4,5,6-TRIHYDROXY-1-ISOBENZOFURANONEQ272658713-[(dibutylamino)methyl]-4,5,6-trihydroxy-2-benzofuran-1(3H)-one
Database identifiers
- CAS
520-47-8- PubChem CID
- 22272
- DTXSID
DTXSID00966334- UNII
- 70K7ST68DA
- Nikkaji
- J6.603F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 383
Physicochemical properties
- FDA UNII
- 70 K7ST68DA · 70K7ST68DA
Related reactions
0 records
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Compound notes
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